(2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C27H33N7O3S — CID 67568170

About (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 67568170) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 67568170
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(N)=NCCCC(C(=O)c1nc2ccccc2s1)N1CCC[C@H]1C(=O)NC(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)24(36)33-25(37)21-12-7-15-34(21)20(11-6-14-31-27(29)30)23(35)26-32-19-10-4-5-13-22(19)38-26/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H4,29,30,31)(H,33,36,37)/t18-,20?,21-/m0/s1
• InChIKey: NXZQUAHCNJMMIC-QJQMAANRSA-N
• XLogP: 1.58
• TPSA: 169.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 67568170) is (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is NC(N)=NCCCC(C(=O)c1nc2ccccc2s1)N1CCC[C@H]1C(=O)NC(=O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is NXZQUAHCNJMMIC-QJQMAANRSA-N. The full InChI is InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)24(36)33-25(37)21-12-7-15-34(21)20(11-6-14-31-27(29)30)23(35)26-32-19-10-4-5-13-22(19)38-26/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H4,29,30,31)(H,33,36,37)/t18-,20?,21-/m0/s1.

What are the key properties of (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 1.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67568170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).